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CRBN ligand-111

CAT: 0804-HY-W898997Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-W898997Size:1 Each
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Description
CRBN ligand-111 is a CRBN-type E3 ubiquitin ligase ligand that can be used to prepare PROTAC.
CAS Number
3036607-67-4
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Ligands for E3 Ligase
Related Pathways
PROTAC
Field of Research
Cancer
Smiles
N#CC1=C(Br)C=CC(C(CC2)C(NC2=O)=O)=C1Cl
Molecular Formula
C12H8BrClN2O2
Molecular Weight
327.56
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]Miletić N, et al. Workflow for E3 Ligase Ligand Validation for PROTAC Development. ACS Chem Biol. 2025 Feb 21;20 (2) :507-521.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cereblon

Chemical Information

6-Bromo-2-chloro-3-(2,6-dioxopiperidin-3-yl)benzonitrile
CAS Number3036607-67-4
PubChem CID171541294
IUPAC Name6-bromo-2-chloro-3-(2,6-dioxopiperidin-3-yl)benzonitrile
Molecular FormulaC12H8BrClN2O2
Molecular Weight327.56
XLogP2.1
Topological Polar Surface Area70
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity420
SMILES
C1CC(=O)NC(=O)C1C2=C(C(=C(C=C2)Br)C#N)Cl
InChI
InChI=1S/C12H8BrClN2O2/c13-9-3-1-6(11(14)8(9)5-15)7-2-4-10(17)16-12(7)18/h1,3,7H,2,4H2,(H,16,17,18)
InChIKey
QKSQPIQCEINZIY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Bromo-2-chloro-3-(2,6-dioxopiperidin-3-yl)benzonitrile
CAS: 3036607-67-4
CID: 171541294
Formula: C12H8BrClN2O2
MW: 327.56
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.56
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass325.94577
Monoisotopic Mass325.94577
Topological Polar Surface Area70 Ų
Heavy Atom Count18
Formal Charge0
Complexity420
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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